FMO DATABASE

FMODB ID: 661GZ

Calculation Name: 3Q6C-G-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3Q6C

Chain ID: G

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-06-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	67
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-395354.645787
FMO2-HF: Nuclear repulsion	368782.013172
FMO2-HF: Total energy	-26572.632615
FMO2-MP2: Total energy	-26650.509719

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(G:38:LEU)

Summations of interaction energy for fragment #1(G:38:LEU)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-25.318	-15.095	6.676	-5.695	-11.206	-0.017

Interaction energy analysis for fragmet #1(G:38:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.029 / q_NPA : -0.018

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	G	40	GLN	0	0.012	-0.009	2.685	-3.157	0.725	0.799	-1.702	-2.980	-0.006
4	G	41	LYS	1	0.929	0.964	4.720	1.672	1.726	-0.001	-0.009	-0.044	0.000
5	G	42	ARG	1	1.019	1.017	8.413	0.964	0.964	0.000	0.000	0.000	0.000
6	G	43	VAL	0	-0.046	-0.024	10.705	0.042	0.042	0.000	0.000	0.000	0.000
7	G	44	ILE	0	0.084	0.052	13.262	0.021	0.021	0.000	0.000	0.000	0.000
8	G	45	VAL	0	-0.047	-0.007	14.222	-0.003	-0.003	0.000	0.000	0.000	0.000
9	G	46	SER	0	-0.025	-0.016	16.267	0.036	0.036	0.000	0.000	0.000	0.000
10	G	47	ASN	0	0.024	-0.013	18.223	0.012	0.012	0.000	0.000	0.000	0.000
11	G	48	LYS	1	0.901	0.974	17.971	0.092	0.092	0.000	0.000	0.000	0.000
12	G	49	ARG	1	0.902	0.961	19.978	0.021	0.021	0.000	0.000	0.000	0.000
13	G	50	GLU	-1	-0.871	-0.934	20.933	0.015	0.015	0.000	0.000	0.000	0.000
14	G	51	LYS	1	0.850	0.930	23.426	-0.065	-0.065	0.000	0.000	0.000	0.000
15	G	52	VAL	0	0.117	0.063	25.052	0.011	0.011	0.000	0.000	0.000	0.000
16	G	53	ILE	0	-0.082	-0.050	23.754	-0.001	-0.001	0.000	0.000	0.000	0.000
17	G	69	GLU	-1	-0.908	-0.955	25.359	0.078	0.078	0.000	0.000	0.000	0.000
18	G	70	MET	0	0.031	0.021	23.590	-0.010	-0.010	0.000	0.000	0.000	0.000
19	G	71	ARG	1	0.880	0.932	19.565	-0.109	-0.109	0.000	0.000	0.000	0.000
20	G	72	TYR	0	0.003	0.007	18.073	-0.013	-0.013	0.000	0.000	0.000	0.000
21	G	73	GLU	-1	-0.915	-0.965	16.507	0.037	0.037	0.000	0.000	0.000	0.000
22	G	74	ALA	0	0.004	0.007	13.991	-0.014	-0.014	0.000	0.000	0.000	0.000
23	G	75	SER	0	0.026	0.019	14.661	0.008	0.008	0.000	0.000	0.000	0.000
24	G	76	PHE	0	0.019	0.017	11.608	-0.022	-0.022	0.000	0.000	0.000	0.000
25	G	77	ARG	1	1.010	1.007	14.134	0.377	0.377	0.000	0.000	0.000	0.000
26	G	78	PRO	0	-0.064	-0.048	13.078	-0.054	-0.054	0.000	0.000	0.000	0.000
27	G	79	GLU	-1	-0.931	-0.975	14.545	-0.456	-0.456	0.000	0.000	0.000	0.000
28	G	80	ASN	0	-0.087	-0.035	14.849	0.044	0.044	0.000	0.000	0.000	0.000
29	G	81	GLY	0	0.057	0.016	16.641	0.057	0.057	0.000	0.000	0.000	0.000
30	G	82	GLY	0	-0.029	0.006	18.187	-0.005	-0.005	0.000	0.000	0.000	0.000
31	G	83	DLE	0	-0.005	-0.001	14.481	-0.070	-0.070	0.000	0.000	0.000	0.000
32	G	84	GLU	-1	-0.929	-0.978	14.836	-0.361	-0.361	0.000	0.000	0.000	0.000
33	G	85	VAL	0	-0.020	0.002	11.115	0.045	0.045	0.000	0.000	0.000	0.000
34	G	86	VAL	0	0.024	0.010	13.879	-0.012	-0.012	0.000	0.000	0.000	0.000
35	G	87	PHE	0	-0.041	-0.021	8.505	0.036	0.036	0.000	0.000	0.000	0.000
36	G	88	ARG	1	0.923	0.974	11.319	-0.542	-0.542	0.000	0.000	0.000	0.000
37	G	89	LEU	0	-0.016	-0.017	11.398	0.031	0.031	0.000	0.000	0.000	0.000
38	G	90	ASP	-1	-0.821	-0.904	14.508	0.218	0.218	0.000	0.000	0.000	0.000
39	G	91	ALA	0	0.060	0.021	16.707	-0.030	-0.030	0.000	0.000	0.000	0.000
40	G	92	PRO	0	-0.018	-0.002	16.444	-0.033	-0.033	0.000	0.000	0.000	0.000
41	G	93	GLN	0	0.024	0.002	10.355	-0.048	-0.048	0.000	0.000	0.000	0.000
42	G	94	TYR	0	0.010	-0.018	14.504	-0.060	-0.060	0.000	0.000	0.000	0.000
43	G	95	HIS	0	-0.035	-0.045	16.891	-0.046	-0.046	0.000	0.000	0.000	0.000
44	G	96	ALA	0	-0.031	0.007	15.248	-0.015	-0.015	0.000	0.000	0.000	0.000
45	G	97	LEU	0	-0.052	-0.012	12.510	-0.044	-0.044	0.000	0.000	0.000	0.000
46	G	98	SER	0	0.035	0.016	16.488	0.043	0.043	0.000	0.000	0.000	0.000
47	G	99	VAL	0	-0.038	-0.023	18.369	-0.034	-0.034	0.000	0.000	0.000	0.000
48	G	100	GLY	0	-0.014	-0.012	19.256	0.018	0.018	0.000	0.000	0.000	0.000
49	G	101	ASP	-1	-0.904	-0.952	16.428	-0.297	-0.297	0.000	0.000	0.000	0.000
50	G	102	ARG	1	0.947	0.974	15.602	0.319	0.319	0.000	0.000	0.000	0.000
51	G	103	GLY	0	0.096	0.040	12.190	0.058	0.058	0.000	0.000	0.000	0.000
52	G	104	MET	0	-0.077	-0.020	6.193	-0.149	-0.149	0.000	0.000	0.000	0.000
53	G	105	LEU	0	-0.004	0.010	6.795	0.037	0.037	0.000	0.000	0.000	0.000
54	G	106	SER	0	-0.004	-0.005	2.332	-1.866	-1.261	1.111	-0.458	-1.259	0.002
55	G	107	TYR	0	0.024	0.010	3.147	-0.184	0.988	0.308	-0.318	-1.162	-0.003
56	G	108	LYS	1	0.996	0.988	2.561	-19.997	-15.565	2.113	-2.747	-3.798	-0.010
57	G	109	GLY	0	0.020	0.019	3.780	-0.424	-0.262	0.014	-0.034	-0.142	0.000
58	G	110	THR	0	0.021	0.005	6.910	-0.399	-0.399	0.000	0.000	0.000	0.000
59	G	111	ALA	0	-0.044	-0.027	6.594	-0.206	-0.206	0.000	0.000	0.000	0.000
60	G	112	PHE	0	0.053	0.038	5.686	0.102	0.102	0.000	0.000	0.000	0.000
61	G	113	VAL	0	-0.064	-0.036	2.446	-0.088	-0.228	2.333	-0.423	-1.770	0.000
62	G	114	ALA	0	0.026	-0.009	4.811	-0.022	0.034	-0.001	-0.004	-0.051	0.000
63	G	115	PHE	0	0.003	0.003	6.417	-0.357	-0.357	0.000	0.000	0.000	0.000
64	G	116	THR	0	-0.034	-0.015	7.542	0.151	0.151	0.000	0.000	0.000	0.000
65	G	117	PRO	0	0.008	0.013	9.900	-0.097	-0.097	0.000	0.000	0.000	0.000
66	G	118	ASP	-1	-0.871	-0.942	13.429	-0.637	-0.637	0.000	0.000	0.000	0.000
67	G	119	PRO	0	-0.047	-0.019	15.185	0.064	0.064	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(G:38:LEU)